4-[[4-[2-(2-amino-3-pyridinyl)-5-(2-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylic acid

C29H26FN7O2 — CID 174235820

IUPAC4-[[4-[2-(2-amino-3-pyridinyl)-5-(2-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylic acid
SMILESNc1ncccc1-c1nc2ccc(-c3ccccc3F)nc2n1-c1ccc(CN2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C29H26FN7O2/c30-23-6-2-1-4-21(23)24-11-12-25-28(33-24)37(27(34-25)22-5-3-13-32-26(22)31)20-9-7-19(8-10-20)18-35-14-16-36(17-15-35)29(38)39/h1-13H,14-18H2,(H2,31,32)(H,38,39)
InChIKeyZMCLIWHJHKTJJQ-UHFFFAOYSA-N
MW523.57 g/mol
LogP4.67
Rot. Bonds5

About 4-[[4-[2-(2-amino-3-pyridinyl)-5-(2-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylic acid

4-[[4-[2-(2-amino-3-pyridinyl)-5-(2-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 174235820) has the molecular formula C29H26FN7O2 and a molecular weight of 523.57 g/mol. Its IUPAC name is 4-[[4-[2-(2-amino-3-pyridinyl)-5-(2-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[2-(2-amino-3-pyridinyl)-5-(2-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylic acid
PubChem CID174235820
Molecular FormulaC29H26FN7O2
Molecular Weight523.57 g/mol
Exact Mass523.21
IUPAC Name4-[[4-[2-(2-amino-3-pyridinyl)-5-(2-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylic acid
SMILESNc1ncccc1-c1nc2ccc(-c3ccccc3F)nc2n1-c1ccc(CN2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C29H26FN7O2/c30-23-6-2-1-4-21(23)24-11-12-25-28(33-24)37(27(34-25)22-5-3-13-32-26(22)31)20-9-7-19(8-10-20)18-35-14-16-36(17-15-35)29(38)39/h1-13H,14-18H2,(H2,31,32)(H,38,39)
InChIKeyZMCLIWHJHKTJJQ-UHFFFAOYSA-N
XLogP4.67
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-[2-(2-amino-3-pyridinyl)-5-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylic acid
CID 174235854
1-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 171563380
cyanamide;3-[5-phenyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171625744
1-[8-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]prop-2-en-1-one;ethane
CID 171563378
1-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one
CID 171563322
2-[2-(2-amino-3-pyridinyl)-3-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile
CID 174235830
3-[3-[4-[(3-aminoazetidin-1-yl)methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171068885
tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-N-cyclopropylcarbamate
CID 171103409
[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methanol
CID 169175454
2-[2-(2-amino-3-pyridinyl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]benzonitrile;ethane
CID 171103434
3-[3-[4-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171495303
3-[5-(3-methylcyclobuta-1,3-dien-1-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171495198

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(2-amino-3-pyridinyl)-5-(2-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[4-[2-(2-amino-3-pyridinyl)-5-(2-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylic acid (CID 174235820) is 4-[[4-[2-(2-amino-3-pyridinyl)-5-(2-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[2-(2-amino-3-pyridinyl)-5-(2-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[4-[2-(2-amino-3-pyridinyl)-5-(2-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylic acid is Nc1ncccc1-c1nc2ccc(-c3ccccc3F)nc2n1-c1ccc(CN2CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[[4-[2-(2-amino-3-pyridinyl)-5-(2-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is ZMCLIWHJHKTJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O2/c30-23-6-2-1-4-21(23)24-11-12-25-28(33-24)37(27(34-25)22-5-3-13-32-26(22)31)20-9-7-19(8-10-20)18-35-14-16-36(17-15-35)29(38)39/h1-13H,14-18H2,(H2,31,32)(H,38,39).
What are the key properties of 4-[[4-[2-(2-amino-3-pyridinyl)-5-(2-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylic acid?
4-[[4-[2-(2-amino-3-pyridinyl)-5-(2-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 523.57 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(2-amino-3-pyridinyl)-5-(2-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 174235820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).